5-Methylbenzofurazan-1-oxide

C₇H₆N₂O₂CAS 19164-41-1150.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₆N₂O₂
Molar mass: 150.14 g/mol
Exact mass: 150.0429 Da
logP: 0.77Crippen estimate
Polar surface area: 53.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

19164-41-1

SMILES

CC1=CC2=NO[N+](=C2C=C1)[O-]

InChIKey

HCWVKDOCXDWFEH-UHFFFAOYSA-N

InChI

InChI=1S/C7H6N2O2/c1-5-2-3-7-6(4-5)8-11-9(7)10/h2-4H,1H3

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C7H7N2O2 151.0502

[M + Na]+

[M + Na]+ Calcd for C7H6N2NaO2 173.0321

[M − H]−

[M − H]− Calcd for C7H5N2O2 149.0357

Elemental analysis

Anal. Calcd for C7H6N2O2: C, 56.00; H, 4.03; N, 18.66.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 name

5-Methyl-2,1,3-benzoxadiazol-1-ium-1-olate

Work with 5-Methylbenzofurazan-1-oxide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzofuroxan480-96-655 % similar 5-Carboxybenzofuroxan6086-24-453 % similar 6-Methylquinoxaline6344-72-537 % similar 5-Methylbenzoxazole10531-78-937 % similar 2,3,6-Trimethylquinoxaline17635-21-136 % similar 2,5-Dimethylbenzoxazole5676-58-436 % similar 2,7-Dimethylquinoline93-37-835 % similar Fluorescent brightener 1351041-00-534 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2H-Pyrido(3,2-b)-1,4-oxazin-3(4H)-one20348-09-8 4-Methoxy-2-oxo-1,2-dihydro-pyridine-3-carbonitrile21642-98-8 1,2-Dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile5444-02-0 Diazenylbenzoic acid58434-28-9 Prop-2-yn-1-yl 1H-imidazole-1-carboxylate83395-38-4

Elsewhere

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